S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate

C17H20N6O3S — CID 87330156

IUPACS-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)SC)nc3)c2n1
InChIInChI=1S/C17H20N6O3S/c1-3-4-7-26-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-11(19-8-10)15(24)27-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyVHHYXKCPWYNOTE-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.83
Rot. Bonds7

About S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate

S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate (PubChem CID 87330156) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate.

Molecular Properties

Compound NameS-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
PubChem CID87330156
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC NameS-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)SC)nc3)c2n1
InChIInChI=1S/C17H20N6O3S/c1-3-4-7-26-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-11(19-8-10)15(24)27-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22)
InChIKeyVHHYXKCPWYNOTE-UHFFFAOYSA-N
XLogP1.83
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343
1-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59382500
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 59281104
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate?
The IUPAC name of S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate (CID 87330156) is S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate.
What is the SMILES notation for S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate?
The canonical SMILES for S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)SC)nc3)c2n1.
What is the InChIKey of S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate?
The InChIKey is VHHYXKCPWYNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-4-7-26-16-21-13(18)12-14(22-16)23(17(25)20-12)9-10-5-6-11(19-8-10)15(24)27-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,25)(H2,18,21,22).
What are the key properties of S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate?
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate has a molecular weight of 388.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate is sourced from PubChem (CID 87330156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).